3-(isoquinolin-4-yl)prop-2-enoic acid

• ChemBase ID: 236303
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: C(=C\C(=O)O)/c1c2c(cnc1)cccc2
• Canonical SMILES: OC(=O)/C=C/c1cncc2c1cccc2
• InChI: InChI=1S/C12H9NO2/c14-12(15)6-5-10-8-13-7-9-3-1-2-4-11(9)10/h1-8H,(H,14,15)
• InChIKey: VAYIJIGCUZLGRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(isoquinolin-4-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(isoquinolin-4-yl)prop-2-enoic acid
• Synonyms: 3-(isoquinolin-4-yl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD02186508
• PubChem SID: 164292213
• PubChem CID: 6054723

CALCULATED PROPERTIES

• Acid pKa: 4.302638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8028751
• LogD (pH = 7.4): -0.8581832
• Log P: 1.060654
• Molar Refractivity: 57.3532 cm^3
• Polarizability: 22.818161 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Hydrophobicity(logP): 1.916

Product Information

• Purity: 95%